ZINC 12

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Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37079841

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.97	8.11	-113.63	4	2	2	32	246.398	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	6.06	-38.12	3	2	1	31	245.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	8.11	-31.8	3	2	1	30	245.39	3	↓ MOL2 SDF SMILES Flexibase

37079842

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.97	8.14	-113.19	4	2	2	32	246.398	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	6.54	-35.22	3	2	1	31	245.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	7.95	-29.79	3	2	1	30	245.39	3	↓ MOL2 SDF SMILES Flexibase

37080943

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.59	7.49	-114.56	4	2	2	32	232.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.59	5.19	-1.92	2	2	0	29	230.355	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.59	7.5	-33.56	3	2	1	30	231.363	2	↓ MOL2 SDF SMILES Flexibase

37080944

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.59	7.44	-120.48	4	2	2	32	232.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.59	5.31	-2.05	2	2	0	29	230.355	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.59	7.23	-31.22	3	2	1	30	231.363	2	↓ MOL2 SDF SMILES Flexibase

37097150

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	8.87	-114.6	4	2	2	32	260.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	6.84	-1.42	2	2	0	29	258.409	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	8.87	-32	3	2	1	30	259.417	4	↓ MOL2 SDF SMILES Flexibase

37097151

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	8.8	-120.07	4	2	2	32	260.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	6.66	-1.65	2	2	0	29	258.409	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	8.53	-29.96	3	2	1	30	259.417	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 137960
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 137960 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=137960&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "137960"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results